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All results from a given calculation for K2 (Potassium diatomic)

using model chemistry: PBE1PBE/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 1Σg
Energy calculated at PBE1PBE/STO-3G
 hartrees
Energy at 0K-1187.250987
Energy at 298.15K-1187.252417
HF Energy-1187.250987
Nuclear repulsion energy55.272733
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at PBE1PBE/STO-3G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σg 171 151 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 85.7 cm-1
Scaled (by 0.8821) Zero Point Vibrational Energy (zpe) 75.6 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at PBE1PBE/STO-3G
B
0.07244

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/STO-3G

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
K1 0.000 0.000 1.728
K2 0.000 0.000 -1.728

Atom - Atom Distances (Å)
  K1 K2
K13.4562
K23.4562

picture of Potassium diatomic state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 K 0.000      
2 K 0.000      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.392 0.000 0.000
y 0.000 -29.392 0.000
z 0.000 0.000 -21.600
Traceless
 xyz
x -3.896 0.000 0.000
y 0.000 -3.896 0.000
z 0.000 0.000 7.792
Polar
3z2-r215.584
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 8.084 0.000 0.000
y 0.000 8.084 0.000
z 0.000 0.000 32.686


<r2> (average value of r2) Å2
<r2> 130.215
(<r2>)1/2 11.411